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NIH-ZINC04400512

 MMsINC code: MMs02535446
Type: Neutral
Formula: C20H17ClN6O3S2
SMILES:   Clc1ccccc1-n1ncc2c1ncnc2SCC(=O)Nc1scc(n1)CC(OCC)=O
InChI:   InChI=1/C20H17ClN6O3S2/c1-2-30-17(29)7-12-9-32-20(25-12)26-16(28)10-31-19-13-8-24-27(18(13)22-11-23-19)15-6-4-3-5-14(15)21/h3-6,8-9,11H,2,7,10H2,1H3,(H,25,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.98 g/mol  logS: -7.51091  SlogP: 3.76177  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0177889  Sterimol/B1: 2.35677  Sterimol/B2: 3.95603  Sterimol/B3: 4.05753
  Sterimol/B4: 7.39692  Sterimol/L: 25.2048 
 
 Surface and Volume Properties
  Accessible surface: 768.656  Positive charged surface: 457.046  Negative charged surface: 306.886  Volume: 409.875
  Hydrophobic surface: 549.604  Hydrophilic surface: 219.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.